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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Molecular Dynamics Description of Grafted Monolayers: Effect of the Surface Coverage
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Molecular Dynamics Description of Grafted Monolayers: Effect of the Surface Coverage

机译：接枝单分子层的分子动力学描述：表面覆盖率的影响

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摘要

Molecular dynamics simulations of monolayers of metal-chelating ligands grafted onto a graphite surface in water are carried out to calculate structural (density profiles, radius of gyration, and asphericity coefficients), dynamical (diffusion coefficients), and energetical properties as a function of the surface coverage. The purpose is to provide a better understanding of the dependence of various properties of these monolayers on the surface coverage. A critical value of the surface coverage from which all structural properties derive a limiting value has been established. It also appears that the chains rather adopt an elongated conformation along the direction normal to the surface from this critical surface coverage. The hydrogen-bonding structure and dynamics of water molecules are reported. An ordered structure of water in the region close to the terminal groups of the grafted molecules is shown at a relatively high surface coverage. This ordering is similar to that observed in the case of water in interaction with a solid surface.
机译：进行了分子螯合接枝到水中石墨表面的金属螯合配体的分子动力学模拟，以计算结构（密度分布，回转半径和非球面系数），动力学（扩散系数）和高能特性，作为表面覆盖。目的是为了更好地理解这些单层的各种特性对表面覆盖率的依赖性。已经确定了表面覆盖率的临界值，所有结构特性均从该临界值得出极限值。还似乎从该临界表面覆盖率来看，链宁可沿垂直于表面的方向采用细长构象。报告了水分子的氢键结构和动力学。在相对较高的表面覆盖率下，显示出在接近接枝分子末端基团的区域中水的有序结构。该顺序类似于在水与固体表面相互作用的情况下观察到的顺序。

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